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IBS-ZINC00548935

 MMsINC code: MMs01753457
Type: Ionized
Formula: C15H10N5O2S-
SMILES:   Sc1nnc(n1\N=C\c1ccccc1C(=O)[O-])-c1cccnc1
InChI:   InChI=1/C15H11N5O2S/c21-14(22)12-6-2-1-4-10(12)9-17-20-13(18-19-15(20)23)11-5-3-7-16-8-11/h1-9H,(H,19,23)(H,21,22)/p-1/b17-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.344 g/mol  logS: -5.16162  SlogP: 0.8745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578484  Sterimol/B1: 2.30883  Sterimol/B2: 2.54231  Sterimol/B3: 5.05023
  Sterimol/B4: 8.6369  Sterimol/L: 14.6298 
 
 Surface and Volume Properties
  Accessible surface: 536.564  Positive charged surface: 259.652  Negative charged surface: 276.911  Volume: 284.25
  Hydrophobic surface: 337.56  Hydrophilic surface: 199.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01753456
IBS-ZINC00548935